pyraflufen-ethyl_CONF39_gas

Title:	pyraflufen-ethyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362795
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF39_gas
Cl	-1.584048	0.488853	2.354112
Cl	4.802806	-1.719577	0.518500
F	0.233754	-3.740829	0.116057
F	-5.213880	0.718921	-0.728751
F	-4.181754	1.816759	0.813248
O	3.318108	0.714560	0.676334
O	-4.457361	-0.389673	1.056901
O	2.582535	2.112437	-1.442403
O	1.590375	3.706996	-0.213398
N	-3.126301	-1.650443	-0.438386
N	-1.857924	-1.953069	-0.666536
C	-1.142834	-1.275535	0.212780
C	0.314806	-1.392153	0.277865
C	-1.989545	-0.501686	1.030541
C	-3.254015	-0.770188	0.573311
C	1.109168	-0.254120	0.423481
C	0.950783	-2.621190	0.213551
C	2.491148	-0.333479	0.506759
C	2.325938	-2.731513	0.275999
C	3.091849	-1.591809	0.423555
C	-4.160114	-2.217982	-1.268115
C	2.775515	1.978726	0.912192
C	-4.999908	0.779605	0.601429
C	2.236318	2.700484	-0.312691
C	2.145968	2.708265	-2.670542
C	3.036343	3.854973	-3.097804
H	0.608437	0.703310	0.462441
H	2.794512	-3.704545	0.225945
H	-4.329238	-1.611815	-2.156567
H	-5.087552	-2.296997	-0.707640
H	-3.839892	-3.211080	-1.568082
H	1.989054	1.964866	1.675312
H	3.589877	2.586869	1.312901
H	-5.944416	0.929234	1.122071
H	1.107782	3.032385	-2.580964
H	2.187450	1.895955	-3.394445
H	4.076189	3.540324	-3.181633
H	2.717274	4.212200	-4.077411
H	2.976584	4.692411	-2.404961

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.702186
Cl2	C20	1.718346
F3	C17	1.333127
F4	C23	1.348646
F5	C23	1.337883
O6	C22	1.395762
O6	C18	1.345736
O7	C15	1.351552
O7	C23	1.367122
O8	C24	1.319816
O8	C25	1.433153
O9	C24	1.200070
N10	N11	1.323788
N10	C21	1.441985
N10	C15	1.347105
N11	C12	1.320455
C12	C14	1.408721
C12	C13	1.463745
C13	C17	1.385328
C13	C16	1.395469
C14	C15	1.371144
C16	C18	1.386759
C16	H27	1.081167
C17	C19	1.380986
C18	C20	1.396839
C19	C20	1.381057
C19	H28	1.081137
C21	H31	1.085710
C21	H29	1.088755
C21	H30	1.086516
C22	H33	1.092516
C22	C24	1.520528
C22	H32	1.095931
C23	H34	1.088831
C25	H35	1.091287
C25	C26	1.513360
C25	H36	1.088854
C26	H39	1.088533
C26	H37	1.089638
C26	H38	1.090434

Total SCF energy

	Value	Units
Total Energy	-2209.90318561	Eh
Nuclear Repulsion	2777.95896514	Eh
Electronic Energy	-4987.86215075	Eh
One Electron Energy	-8567.50401012	Eh
Two Electron Energy	3579.64185937	Eh
Potential Energy	-4413.68795370	Eh
Kinetic Energy	2203.78476809	Eh
Virial Ratio	2.00277632
Dispersion correction	-0.019764904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.17089	-8.50187	-1.33099
y	15.21175	-15.09690	0.11485
z	-19.25151	18.67100	-0.58051
μ [Debye]			3.70240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90318561	Eh
Final Single Point Energy	-2209.92295052
Nuclear Repulsion	2777.95896514	Eh
Dispersion correction	-0.019764904	Eh

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